Structure Database (LMSD)

Common Name
Elongatin
Systematic Name
5-Hydroxy-7-(4-hydroxy-2,5-dimethoxyphenyl)-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b' ]dipyran-6-one
Synonyms
LM ID
LMPK12050312
Formula
C22H20O7
Exact Mass
Calculate m/z
396.120905
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Tephrosia elongata (#1954701)
Magnoliopsida (#3398)
Flavonoids from Tephrosia—VIII: The structure of elongatin, an isoflavone from Tephrosia elongata E. Mey.,
Tetrahedron, 1975

String Representations

InChiKey (Click to copy)
SHCMKWXVHLOSIU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H20O7/c1-22(2)6-5-11-16(29-22)9-18-19(20(11)24)21(25)13(10-28-18)12-7-17(27-4)14(23)8-15(12)26-3/h5-10,23-24H,1-4H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(O)C1C(=O)C(C3C=C(OC)C(O)=CC=3OC)=COC=1C=2

Other Databases

METABOLOMICS ID
FLIAALNP0005
PubChem CID
14057021

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 344.79
Topological Polar Surface Area 100.43
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 5.26
Molar Refractivity 108.71

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Created at
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Updated at
19th May 2025